4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid

C17H13N3O3 — CID 11220520

IUPAC4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1n[nH]c2ccccc12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13N3O3/c21-16(18-12-7-5-11(6-8-12)17(22)23)10-9-15-13-3-1-2-4-14(13)19-20-15/h1-10H,(H,18,21)(H,19,20)(H,22,23)/b10-9+
InChIKeyZVWLRERNOIJULJ-MDZDMXLPSA-N
MW307.31 g/mol
LogP2.91
Rot. Bonds4

About 4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid

4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 11220520) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID11220520
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1n[nH]c2ccccc12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13N3O3/c21-16(18-12-7-5-11(6-8-12)17(22)23)10-9-15-13-3-1-2-4-14(13)19-20-15/h1-10H,(H,18,21)(H,19,20)(H,22,23)/b10-9+
InChIKeyZVWLRERNOIJULJ-MDZDMXLPSA-N
XLogP2.91
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid (CID 11220520) is 4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1n[nH]c2ccccc12)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is ZVWLRERNOIJULJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-16(18-12-7-5-11(6-8-12)17(22)23)10-9-15-13-3-1-2-4-14(13)19-20-15/h1-10H,(H,18,21)(H,19,20)(H,22,23)/b10-9+.
What are the key properties of 4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 11220520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).